N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine

C21H21F2N5S — CID 145238390

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine
SMILESCCn1ncc2ccc(N(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)SC)cc21
InChIInChI=1S/C21H21F2N5S/c1-3-27-20-10-17(9-8-16(20)12-24-27)28(29-2)13-14-4-6-15(7-5-14)18-11-19(21(22)23)26-25-18/h4-10,12,21H,3,11,13H2,1-2H3
InChIKeyJUGBELDWHLQSGG-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.15
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine (PubChem CID 145238390) has the molecular formula C21H21F2N5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine
PubChem CID145238390
Molecular FormulaC21H21F2N5S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine
SMILESCCn1ncc2ccc(N(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)SC)cc21
InChIInChI=1S/C21H21F2N5S/c1-3-27-20-10-17(9-8-16(20)12-24-27)28(29-2)13-14-4-6-15(7-5-14)18-11-19(21(22)23)26-25-18/h4-10,12,21H,3,11,13H2,1-2H3
InChIKeyJUGBELDWHLQSGG-UHFFFAOYSA-N
XLogP5.15
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-5-(4-ethylphenyl)-4H-pyrazole
CID 169107092
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane
CID 145238798
ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide
CID 145238783
3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
CID 145239193
methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
CID 126541179
3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
CID 145239348
N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline
CID 145239318
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
CID 145238318
3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238681
4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
CID 145238582
1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
CID 145239018
1-(difluoromethyl)-6-ethylindazole
CID 146208795

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine (CID 145238390) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine is CCn1ncc2ccc(N(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)SC)cc21.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine?
The InChIKey is JUGBELDWHLQSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5S/c1-3-27-20-10-17(9-8-16(20)12-24-27)28(29-2)13-14-4-6-15(7-5-14)18-11-19(21(22)23)26-25-18/h4-10,12,21H,3,11,13H2,1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine has a molecular weight of 413.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine is sourced from PubChem (CID 145238390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).